4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C22H26N8 — CID 118216827

About 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118216827) has the molecular formula C22H26N8 and a molecular weight of 402.51 g/mol. Its IUPAC name is 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• PubChem CID: 118216827
• Molecular Formula: C22H26N8
• Molecular Weight: 402.51 g/mol
• Exact Mass: 402.23
• IUPAC Name: 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• SMILES: CC1CCC(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)CC1
• InChI: InChI=1S/C22H26N8/c1-15-3-5-16(6-4-15)13-20-27-28-21-14-17(9-12-30(20)21)18-7-10-23-22(25-18)26-19-8-11-24-29(19)2/h7-12,14-16H,3-6,13H2,1-2H3,(H,23,25,26)
• InChIKey: RDVIKDAZCAOJEQ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 85.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.51
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The IUPAC name of 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118216827) is 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is CC1CCC(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)CC1.

What is the InChIKey of 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The InChIKey is RDVIKDAZCAOJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8/c1-15-3-5-16(6-4-15)13-20-27-28-21-14-17(9-12-30(20)21)18-7-10-23-22(25-18)26-19-8-11-24-29(19)2/h7-12,14-16H,3-6,13H2,1-2H3,(H,23,25,26).

What are the key properties of 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 402.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-methylcyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).